1-bromo-3-methylheptane

C8H17Br — CID 14278200

IUPAC1-bromo-3-methylheptane
SMILESCCCCC(C)CCBr
InChIInChI=1S/C8H17Br/c1-3-4-5-8(2)6-7-9/h8H,3-7H2,1-2H3
InChIKeyPYETWEQSEZLJIH-UHFFFAOYSA-N
MW193.13 g/mol
LogP3.60
Rot. Bonds5

About 1-bromo-3-methylheptane

1-bromo-3-methylheptane (PubChem CID 14278200) has the molecular formula C8H17Br and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-bromo-3-methylheptane.

Molecular Properties

Compound Name1-bromo-3-methylheptane
PubChem CID14278200
Molecular FormulaC8H17Br
Molecular Weight193.13 g/mol
Exact Mass192.05
IUPAC Name1-bromo-3-methylheptane
SMILESCCCCC(C)CCBr
InChIInChI=1S/C8H17Br/c1-3-4-5-8(2)6-7-9/h8H,3-7H2,1-2H3
InChIKeyPYETWEQSEZLJIH-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methylheptane?
The IUPAC name of 1-bromo-3-methylheptane (CID 14278200) is 1-bromo-3-methylheptane.
What is the SMILES notation for 1-bromo-3-methylheptane?
The canonical SMILES for 1-bromo-3-methylheptane is CCCCC(C)CCBr.
What is the InChIKey of 1-bromo-3-methylheptane?
The InChIKey is PYETWEQSEZLJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17Br/c1-3-4-5-8(2)6-7-9/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-3-methylheptane?
1-bromo-3-methylheptane has a molecular weight of 193.13 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methylheptane is sourced from PubChem (CID 14278200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).